8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one

C22H21N5O3S — CID 170776140

IUPAC8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2n1cnc2cnc3c(ccn3S(=O)(=O)Cc3ccccc3)c21
InChIInChI=1S/C22H21N5O3S/c28-18-10-16-6-7-17(11-18)27(16)25-14-24-20-12-23-22-19(21(20)25)8-9-26(22)31(29,30)13-15-4-2-1-3-5-15/h1-5,8-9,12,14,16-17H,6-7,10-11,13H2
InChIKeyNHYMXBZDVAUEIW-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.60
Rot. Bonds4

About 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one

8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 170776140) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID170776140
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2n1cnc2cnc3c(ccn3S(=O)(=O)Cc3ccccc3)c21
InChIInChI=1S/C22H21N5O3S/c28-18-10-16-6-7-17(11-18)27(16)25-14-24-20-12-23-22-19(21(20)25)8-9-26(22)31(29,30)13-15-4-2-1-3-5-15/h1-5,8-9,12,14,16-17H,6-7,10-11,13H2
InChIKeyNHYMXBZDVAUEIW-UHFFFAOYSA-N
XLogP2.60
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one (CID 170776140) is 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2n1cnc2cnc3c(ccn3S(=O)(=O)Cc3ccccc3)c21.
What is the InChIKey of 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is NHYMXBZDVAUEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c28-18-10-16-6-7-17(11-18)27(16)25-14-24-20-12-23-22-19(21(20)25)8-9-26(22)31(29,30)13-15-4-2-1-3-5-15/h1-5,8-9,12,14,16-17H,6-7,10-11,13H2.
What are the key properties of 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one?
8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 435.51 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 170776140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).